Gaussian 09 GINC-KIMIK2074 CBGUSER 000289699 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 424.2359999999997 0 1 AuxInfo=1/0/N:31,32,29,30,17,19,18,20,21,23,22,24,27,28,13,14,15,16,25,26,9,10,11,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s9;s10;s11;s12;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s1s7s9;s2s8s10;s1;s2;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s24;s9;s10;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7215.inp" -scrdir="/scratch/" chk=000289699.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 30 31 25 27 26 28 11 12 11 12 25 26 13 25 41 14 26 42 15 16 17 19 18 20 21 23 22 24 21 33 22 34 23 35 24 36 37 38 39 40 29 43 44 30 45 46 31 32 32 1.3882 1.4658 1.3882 1.4658 1.2214 1.2214 1.2207 1.2207 1.207 1.207 1.4212 1.4065 1.0279 1.4212 1.4065 1.0279 1.4709 1.4709 1.4094 1.4156 1.4094 1.4156 1.4068 1.4068 1.4068 1.4068 1.3892 1.0979 1.3892 1.0979 1.3886 1.089 1.3886 1.089 1.0976 1.0976 1.0972 1.0972 1.4387 1.1141 1.1144 1.4387 1.1141 1.1144 1.2108 1.2108 1.3645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 25 26 13 13 25 14 14 26 3 3 5 4 4 6 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 13 13 23 14 14 24 15 15 17 16 16 18 15 15 19 16 16 20 1 1 7 2 2 8 1 1 1 29 29 43 2 2 2 30 30 45 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 25 41 41 26 42 42 5 15 15 6 16 16 17 19 19 18 20 20 21 23 23 22 24 24 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 19 39 39 20 40 40 7 9 9 8 10 10 29 43 44 43 44 44 30 45 46 45 46 46 116.1407 116.1408 124.6914 118.0349 117.2712 124.6914 118.035 117.2712 124.6926 117.5887 117.7187 124.6928 117.5886 117.7186 122.1963 117.0839 120.7196 122.1961 117.0841 120.7196 119.6611 119.5017 120.8373 119.6611 119.5016 120.8373 119.496 120.5962 119.9078 119.496 120.5962 119.9078 119.4378 120.9174 119.6448 119.4377 120.9174 119.6448 119.7833 119.5583 120.6583 119.7834 119.5583 120.6583 119.726 119.488 120.786 119.726 119.4879 120.7861 124.3255 106.2616 129.3994 124.3259 106.2615 129.3989 109.7183 100.8121 109.4098 112.9092 112.3515 111.0037 109.722 100.8101 109.4077 112.908 112.3519 111.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 27 28 29 30 27 28 29 30 29 30 31 32 29 30 31 32 31 32 32 31 31 32 32 31 3 4 5 6 3 4 5 6 -1 -1 -1 -1 -2 -2 -2 -2 179.7026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7014 180.3811 180.3786 179.9636 179.9634 180.3774 180.3738 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 27 27 25 25 25 28 28 26 26 26 25 25 41 41 13 13 41 41 26 26 42 42 14 14 42 42 3 3 5 5 4 4 6 6 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 11 11 23 23 11 11 21 21 12 12 24 24 12 12 22 22 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 1 1 1 43 43 43 44 44 44 1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 27 25 25 27 27 27 26 26 28 28 28 13 13 13 13 25 25 25 25 14 14 14 14 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 28 7 9 29 43 44 8 10 30 45 46 17 19 17 19 1 7 1 7 18 20 18 20 2 8 2 8 21 23 21 23 22 24 22 24 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 15 37 15 37 16 38 16 38 15 39 15 39 16 40 16 40 2 45 46 2 45 46 2 45 46 7.6118 -173.6188 85.963 -154.7331 -37.7205 7.6199 -173.6134 85.9351 -154.7618 -37.75 -0.6932 179.4488 179.8886 0.0306 -177.6875 0.9973 1.7348 -179.5805 -0.6928 179.4493 179.8904 0.0325 -177.6837 0.9982 1.7372 -179.5809 -179.9769 0.0113 -0.0077 179.9804 -179.9726 0.0155 -0.0041 179.984 -179.8048 0.1402 0.048 179.9931 179.8048 -0.1983 -0.0554 179.9415 -179.8052 0.1398 0.0476 179.9926 179.8049 -0.198 -0.0552 179.9418 179.9357 -0.0514 -0.0523 179.9605 -179.9432 0.0606 0.0449 -179.9514 179.9357 -0.0515 -0.0523 179.9605 -179.9434 0.0604 0.0445 -179.9517 0.0057 179.9927 -179.9397 0.0473 0.006 179.993 -179.9394 0.0476 0.0088 -179.995 -179.9881 0.008 0.009 -179.9948 -179.9881 0.0081 65.0199 -46.733 -173.0978 -46.734 -158.4869 75.1483 -173.0963 75.1508 -51.214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 224 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 127974 LenC2= 13956 LenP2D= 42801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.53D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00253 0.00750 0.00754 0.00821 0.01283 0.01411 0.01503 0.01506 0.01524 0.01603 0.01605 0.01628 0.01628 0.01683 0.01781 0.01787 0.01806 0.01848 0.01944 0.01948 0.02033 0.02033 0.02045 0.02045 0.02091 0.02092 0.02109 0.02110 0.02136 0.02144 0.02145 0.02146 0.02617 0.02657 0.03345 0.03485 0.03787 0.04267 0.05388 0.06634 0.06762 0.08430 0.09697 0.09790 0.09855 0.10527 0.11860 0.12710 0.13965 0.14317 0.15751 0.15937 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16034 0.19131 0.21742 0.21996 0.22000 0.22021 0.22252 0.22652 0.22980 0.23230 0.24001 0.24257 0.24895 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25004 0.25012 0.25390 0.27915 0.28578 0.32142 0.32150 0.32170 0.32405 0.33193 0.33920 0.33950 0.33969 0.33986 0.33990 0.34917 0.34925 0.35321 0.35637 0.36250 0.36658 0.39765 0.39775 0.40422 0.40469 0.41517 0.41595 0.42148 0.42281 0.43098 0.43234 0.43907 0.43969 0.44312 0.44553 0.45236 0.45836 0.45885 0.47504 0.47626 0.48067 0.48585 0.52609 0.54092 0.66843 0.94750 0.94836 0.95091 0.96950 0.98082 0.99599 1.01368 RFO step: Lambda=-3.06621703D-08. 1 2 3 0.00280993 0.00000291 0.00000000 0.00000108 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.67056 2.82882 2.67055 2.82882 2.44509 2.44510 2.44318 2.44318 2.36556 2.36554 2.67077 2.62437 1.93349 2.67076 2.62438 1.93349 2.78959 2.78959 2.68995 2.69189 2.68995 2.69189 2.66932 2.67113 2.66932 2.67114 2.65501 2.06231 2.65501 2.06232 2.64944 2.07189 2.64943 2.07189 2.06574 2.06574 2.06506 2.06506 2.76084 2.08368 2.09077 2.76085 2.08367 2.09076 2.34459 2.34459 2.58778 2.00533 2.00526 2.22815 2.05286 2.00216 2.22817 2.05284 2.00217 2.16301 2.05923 2.06094 2.16301 2.05923 2.06094 2.14348 2.04622 2.09348 2.14350 2.04619 2.09349 2.08456 2.07903 2.11959 2.08458 2.07901 2.11960 2.08607 2.08954 2.10757 2.08607 2.08954 2.10758 2.10314 2.09282 2.08723 2.10314 2.09281 2.08724 2.08978 2.08087 2.11253 2.08978 2.08089 2.11252 2.07430 2.08533 2.12356 2.07430 2.08531 2.12358 2.17752 1.86924 2.23633 2.17751 1.86925 2.23635 1.95229 1.81533 1.89382 1.94767 1.93042 1.92062 1.95244 1.81518 1.89389 1.94770 1.93031 1.92063 3.16025 3.16000 3.13728 3.13633 3.14737 3.14748 3.14868 3.14842 0.09678 -3.05803 1.60706 -2.57157 -0.52723 0.09666 -3.05810 1.60433 -2.57427 -0.52997 -0.00986 3.13212 3.13772 -0.00348 -3.10471 0.02308 0.03104 -3.12435 -0.01005 3.13201 3.13733 -0.00379 -3.10515 0.02269 0.03079 -3.12455 3.14116 -0.00074 -0.00037 3.14092 3.14106 -0.00083 -0.00049 3.14081 3.14098 -0.00186 -0.00102 3.13934 -3.14118 -0.00011 0.00079 -3.14132 3.14117 -0.00165 -0.00091 3.13945 -3.14132 -0.00024 0.00073 -3.14137 -3.14127 0.00059 0.00064 -3.14069 3.14103 -0.00018 -0.00087 3.14110 -3.14128 0.00059 0.00061 -3.14071 3.14109 -0.00014 -0.00080 3.14115 0.00031 -3.14155 -3.14003 0.00129 0.00025 3.14157 -3.14010 0.00121 0.00015 3.14136 -3.14093 0.00028 0.00012 3.14135 -3.14096 0.00027 1.16626 -0.86851 -3.00069 -0.86830 -2.90307 1.24794 -3.00003 1.24838 -0.88379 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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0.00002 0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00007 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00008 0.00008 -0.00003 0.00000 0.00004 -0.00001 -0.00009 0.00008 -0.00005 0.00002 0.00004 0.00000 -0.00014 0.00002 -0.00053 0.00045 0.00001 0.00005 -0.00007 0.00015 0.00003 0.00006 0.00127 0.00128 0.00129 0.00006 0.00005 0.00111 0.00114 0.00116 0.00029 0.00026 0.00024 0.00021 0.00002 0.00006 0.00007 0.00011 0.00029 0.00027 0.00025 0.00023 0.00006 0.00004 0.00010 0.00009 0.00003 0.00003 0.00007 0.00007 0.00008 0.00008 0.00001 0.00001 -0.00006 -0.00008 -0.00004 -0.00005 0.00003 0.00005 0.00001 0.00003 -0.00006 -0.00008 -0.00004 -0.00006 0.00003 0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00005 0.00004 0.00004 0.00003 0.00005 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00088 0.00092 0.00110 0.00069 0.00073 0.00091 0.00044 0.00048 0.00066 0.00005 -0.00005 0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00004 -0.00007 0.00001 0.00004 -0.00007 0.00001 0.00011 0.00011 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00007 0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00017 0.00007 -0.00071 0.00076 -0.00005 0.00003 -0.00025 0.00016 0.00018 0.00014 0.00085 0.00084 0.00086 0.00021 0.00012 0.00070 0.00071 0.00074 0.00028 0.00025 0.00024 0.00020 0.00007 0.00003 0.00011 0.00008 0.00029 0.00025 0.00025 0.00021 0.00011 0.00001 0.00015 0.00005 0.00008 0.00008 0.00009 0.00008 0.00005 0.00005 0.00010 0.00010 -0.00006 -0.00010 -0.00002 -0.00006 0.00004 0.00006 0.00001 0.00002 -0.00006 -0.00010 -0.00002 -0.00006 0.00004 0.00006 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00005 0.00007 0.00001 0.00003 0.00006 0.00007 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00064 0.00083 0.00108 0.00052 0.00070 0.00095 0.00011 0.00030 0.00055 2.67061 2.82876 2.67061 2.82876 2.44504 2.44504 2.44314 2.44313 2.36559 2.36557 2.67081 2.62430 1.93350 2.67080 2.62431 1.93350 2.78970 2.78970 2.68992 2.69187 2.68993 2.69187 2.66928 2.67111 2.66929 2.67112 2.65503 2.06233 2.65503 2.06233 2.64946 2.07189 2.64945 2.07188 2.06573 2.06573 2.06505 2.06505 2.76082 2.08369 2.09079 2.76083 2.08368 2.09078 2.34456 2.34456 2.58779 2.00536 2.00529 2.22812 2.05287 2.00218 2.22815 2.05283 2.00219 2.16301 2.05924 2.06093 2.16301 2.05923 2.06094 2.14343 2.04624 2.09352 2.14346 2.04620 2.09353 2.08452 2.07899 2.11967 2.08454 2.07897 2.11967 2.08607 2.08951 2.10761 2.08606 2.08951 2.10761 2.10312 2.09281 2.08725 2.10312 2.09280 2.08726 2.08973 2.08090 2.11255 2.08973 2.08091 2.11254 2.07426 2.08535 2.12358 2.07426 2.08532 2.12361 2.17748 1.86925 2.23637 2.17746 1.86925 2.23638 1.95224 1.81537 1.89382 1.94766 1.93044 1.92062 1.95236 1.81522 1.89386 1.94773 1.93034 1.92065 3.16008 3.16007 3.13657 3.13709 3.14732 3.14751 3.14843 3.14858 0.09696 -3.05789 1.60791 -2.57073 -0.52638 0.09687 -3.05799 1.60503 -2.57356 -0.52924 -0.00958 3.13237 3.13796 -0.00328 -3.10464 0.02312 0.03116 -3.12428 -0.00977 3.13227 3.13757 -0.00358 -3.10504 0.02270 0.03095 -3.12450 3.14123 -0.00066 -0.00029 3.14100 3.14111 -0.00078 -0.00039 3.14091 3.14092 -0.00195 -0.00104 3.13928 -3.14114 -0.00005 0.00080 -3.14130 3.14111 -0.00175 -0.00094 3.13939 -3.14128 -0.00019 0.00074 -3.14135 -3.14126 0.00058 0.00064 -3.14070 3.14102 -0.00021 -0.00088 3.14107 -3.14128 0.00057 0.00062 -3.14072 3.14108 -0.00017 -0.00081 3.14112 0.00033 -3.14152 -3.13997 0.00136 0.00027 -3.14159 -3.14005 0.00128 0.00016 3.14138 -3.14093 0.00029 0.00013 3.14137 -3.14097 0.00028 1.16690 -0.86769 -2.99961 -0.86779 -2.90237 1.24889 -2.99992 1.24868 -0.88324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.009591 0.002810 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.187652e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 27 27 27 28 28 28 29 30 31 25 27 26 28 11 12 11 12 25 26 13 25 41 14 26 42 15 16 17 19 18 20 21 23 22 24 21 33 22 34 23 35 24 36 37 38 39 40 29 43 44 30 45 46 31 32 32 1.4132 1.4969 1.4132 1.4969 1.2939 1.2939 1.2929 1.2929 1.2518 1.2518 1.4133 1.3888 1.0232 1.4133 1.3888 1.0232 1.4762 1.4762 1.4235 1.4245 1.4235 1.4245 1.4125 1.4135 1.4125 1.4135 1.405 1.0913 1.405 1.0913 1.402 1.0964 1.402 1.0964 1.0931 1.0931 1.0928 1.0928 1.461 1.1026 1.1064 1.461 1.1026 1.1064 1.2407 1.2407 1.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 25 26 13 13 25 14 14 26 3 3 5 4 4 6 9 9 17 10 10 18 11 11 21 12 12 22 13 13 21 14 14 22 13 13 23 14 14 24 15 15 17 16 16 18 15 15 19 16 16 20 1 1 7 2 2 8 1 1 1 29 29 43 2 2 2 30 30 45 1 2 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 27 28 25 41 41 26 42 42 5 15 15 6 16 16 17 19 19 18 20 20 21 23 23 22 24 24 21 33 33 22 34 34 23 35 35 24 36 36 17 37 37 18 38 38 19 39 39 20 40 40 7 9 9 8 10 10 29 43 44 43 44 44 30 45 46 45 46 46 114.8971 114.8928 127.6636 117.6204 114.7152 127.6647 117.6189 114.7157 123.9314 117.9855 118.0831 123.9314 117.9853 118.0833 122.8124 117.24 119.9477 122.8137 117.2382 119.948 119.4364 119.1198 121.4438 119.4375 119.1186 121.4439 119.5232 119.7217 120.7551 119.5228 119.7218 120.7553 120.5012 119.9096 119.5892 120.5012 119.9089 119.5899 119.7356 119.2252 121.0392 119.7355 119.226 121.0385 118.8485 119.4807 121.6708 118.8484 119.4794 121.6722 124.7628 107.0998 128.1324 124.762 107.0999 128.1331 111.8581 104.011 108.5078 111.593 110.6048 110.0436 111.8665 104.0021 108.5118 111.5952 110.5988 110.0441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 27 28 29 30 27 28 29 29 30 31 32 29 30 31 31 32 32 31 31 32 32 3 4 5 6 3 4 5 -1 -1 -1 -1 -2 -2 -2 181.0688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.0546 179.753 179.6984 180.3313 180.3372 180.4061 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 27 27 25 25 25 28 28 26 26 26 25 25 41 41 13 13 41 41 26 26 42 42 14 14 42 42 3 3 5 5 4 4 6 6 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 11 11 23 23 11 11 21 21 12 12 24 24 12 12 22 22 13 13 33 33 14 14 34 34 13 13 35 35 14 14 36 36 1 1 1 43 43 43 44 44 1 1 1 1 1 2 2 2 2 2 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 27 27 27 27 27 27 27 27 25 25 27 27 27 26 26 28 28 28 13 13 13 13 25 25 25 25 14 14 14 14 26 26 26 26 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28 28 28 28 28 7 9 29 43 44 8 10 30 45 46 17 19 17 19 1 7 1 7 18 20 18 20 2 8 2 8 21 23 21 23 22 24 22 24 21 33 21 33 23 35 23 35 22 34 22 34 24 36 24 36 17 37 17 37 19 39 19 39 18 38 18 38 20 40 20 40 15 37 15 37 16 38 16 38 15 39 15 39 16 40 16 40 2 45 46 2 45 46 2 45 5.545 -175.2121 92.0775 -147.3402 -30.2083 5.5381 -175.2163 91.9213 -147.4949 -30.3652 -0.565 179.4573 179.7781 -0.1995 -177.8867 1.3225 1.7785 -179.0123 -0.576 179.4512 179.7555 -0.2172 -177.9122 1.2999 1.7644 -179.0235 179.9749 -0.0424 -0.0214 179.9613 179.9693 -0.0474 -0.0281 179.9552 179.9647 -0.1063 -0.0582 179.8708 -179.9765 -0.0061 0.0451 -179.9845 179.9755 -0.0946 -0.0524 179.8775 -179.9845 -0.0139 0.0419 -179.9875 -179.9812 0.0341 0.0366 -179.9481 179.968 -0.0106 -0.0497 179.9717 -179.982 0.0337 0.0351 -179.9492 179.9714 -0.0083 -0.0457 179.9747 0.018 -179.9976 -179.9103 0.0741 0.0145 -180.0015 -179.9147 0.0693 0.0084 179.9866 -179.9621 0.0161 0.0068 179.986 -179.9639 0.0153 66.8217 -49.7621 -171.9268 -49.75 -166.3338 71.5015 -171.8892 71.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.2359999999997 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3.764097 7.478358 4.457689 6.405429 5.313263 11.945732 3.752256 11.716076 2.328811 13.887765 5.517288 13.686661 4.674146 10.205374 0.000000 2.062979 7.827845 10.647770 13.484696 10.441016 13.026901 3.722593 8.074666 4.286600 8.832187 9.878660 12.714371 5.643692 9.611731 8.413723 11.560170 6.272397 9.810893 6.646368 10.462896 7.671049 10.813706 7.980646 11.408802 3.265111 8.132581 1.102634 7.245988 2.129768 5.801673 3.267342 4.587312 5.844109 9.348143 6.535805 10.526176 8.320791 11.163081 8.814360 12.157227 4.222700 8.956652 0.000000 2.125186 8.098670 9.934937 14.660675 9.377929 14.140461 2.364530 8.496274 3.872505 9.483028 9.005183 13.835312 5.006459 10.423902 7.592381 12.599646 5.243315 10.640144 6.261555 11.381598 6.620289 11.761281 7.453996 12.435912 2.527473 8.595362 1.106390 7.223245 2.120431 5.786584 3.257413 4.573234 4.574148 10.071348 6.453712 11.416558 7.093284 12.109086 8.419305 13.238102 4.245353 9.589886 1.810010 0.000000 7.829795 2.062857 13.498027 10.648310 13.044267 10.442031 8.084260 3.723506 8.838112 4.286797 12.729187 9.879412 9.620693 5.644125 11.573397 8.414396 9.823837 6.273275 10.470417 6.646512 10.828550 7.671981 11.418604 7.980962 8.138903 3.265583 7.247099 1.102630 5.802488 2.129796 4.587760 3.267480 9.362242 5.845228 10.530641 6.535568 11.180343 8.321932 12.165998 8.814536 8.959580 4.222485 7.844423 7.645845 0.000000 8.098894 2.125233 14.670720 9.935705 14.153894 9.379072 8.503167 2.365799 9.486679 3.872976 13.846559 9.006116 10.430113 5.007132 12.609496 7.593251 10.649718 5.244372 11.386635 6.262001 11.772476 6.621376 12.442892 7.454583 8.599376 2.528190 7.222755 1.106384 5.786281 2.120356 4.573101 3.257291 10.081947 4.575443 11.419062 6.453864 12.122375 7.094532 13.244262 8.419787 9.591008 4.245513 7.644155 7.575617 1.810006 0.000000 0.2946078 0.0223049 0.0220954 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 127974 LenC2= 13397 LenP2D= 41454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.79D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1588.35267923531 -1588.59241941314 -0.239740177828 -1588.87541278827 -0.282993375129 -1587.00113870774 1.874274080525 -1588.89374868906 -1.892609981313 -1589.09375637728 -0.200007688228 -1589.09791795648 -0.004161579198 -1589.10424186053 -0.006323904046 -1589.10456629065 -0.000324430124 -1589.10460415005 -0.000037859398 -1589.10438842241 0.000215727643 -1589.10438684779 0.000001574613 -1589.10439037900 -0.000003531205 -1589.10439327595 -0.000002896952 -1589.10439346188 -0.000000185930 -1589.10439347582 -0.000000013942 -1589.10439347839 -0.000000002567 -1589.10439347859 -0.000000000205 -1589.10439347868 -0.000000000084 -1589.10439348 19 1.583849101665e+03 -8.865942311240e+03 3.117664805499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.02123341e-04 -4.37355959e-02 -5.68273459e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001401572 0.016504611 0.009257447 0.001346868 0.016476923 -0.009314797 -0.029473375 0.092881474 0.000818254 0.029154100 0.092978940 -0.001161206 -0.036448693 -0.072579986 -0.053951668 0.036680901 -0.072249192 0.054238016 -0.015593904 -0.055714244 -0.031740390 0.015766197 -0.055540127 0.031960885 -0.004443126 -0.007442463 -0.006043101 0.004463310 -0.007403323 0.006071764 0.053180955 -0.015887625 0.043009893 -0.053112559 -0.016231657 -0.042965996 0.014437954 0.002126341 0.013312395 -0.014437316 0.002028336 -0.013325223 0.008710544 -0.003831488 0.006745343 -0.008697295 -0.003888559 -0.006733678 0.005113551 -0.014512631 0.000375392 -0.005066531 -0.014533154 -0.000322113 0.002489962 -0.002596043 0.001461745 -0.002479284 -0.002612266 -0.001450686 -0.010945176 -0.002249468 -0.010386472 0.010948463 -0.002172323 0.010398033 -0.009518101 0.012713587 -0.004771251 0.009475201 0.012767419 0.004725067 0.005325984 0.063005698 0.025015630 -0.005527256 0.062890387 -0.025265667 -0.005742701 -0.003326948 0.018486147 0.005758238 -0.003372773 -0.018481204 -0.027908411 -0.005784707 0.026785619 0.027928797 -0.005783597 -0.026759064 0.037300419 0.000147792 -0.029695587 -0.037301611 0.000133895 0.029694235 -0.001053933 0.005398560 0.000590601 0.001038322 0.005398623 -0.000609650 0.002610859 0.002312512 0.002998959 -0.002619917 0.002291279 -0.003010959 0.000677922 0.002553184 0.001331874 -0.000685596 0.002546259 -0.001340815 0.000186645 -0.002649718 -0.000633884 -0.000177417 -0.002648760 0.000643789 -0.000067175 -0.006270639 -0.002014697 0.000088753 -0.006262360 0.002040640 0.001849507 -0.008028651 -0.005844236 0.004503156 0.003228863 0.000889770 -0.001820786 -0.008015627 0.005872767 -0.004514874 0.003203648 -0.000901921 0.092978940 0.023806015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1589.14563791563 -1589.14573159084 -0.000093675212 -1589.14573183010 -0.000000239264 -1589.14573180135 0.000000028755 -1589.14573208896 -0.000000287611 -1589.14573226625 -0.000000177288 -1589.14573226819 -0.000000001946 -1589.14573226828 -0.000000000084 -1589.14573226831 -0.000000000031 -1589.14573227 9 1.581952203118e+03 -8.740159178620e+03 3.055987946067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386130 IEndB= 386130 NGot= 402653184 MDV= 402405147 LenX= 402405147 LenY= 402283602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838768 -18.838759 -18.799360 -18.799356 -18.799179 -18.799177 -18.789648 -18.789644 -14.210911 -14.210907 -14.085924 -14.085924 -10.087106 -10.087102 -10.011915 -10.011895 -10.001271 -10.001268 -9.979584 -9.979580 -9.962727 -9.962271 -9.956670 -9.956656 -9.950131 -9.950129 -9.949648 -9.949645 -9.946989 -9.946983 -9.939359 -9.939354 -1.108068 -1.108065 -1.047096 -1.047091 -0.967654 -0.967651 -0.952571 -0.952569 -0.913372 -0.913369 -0.823664 -0.823656 -0.768182 -0.759540 -0.750918 -0.738296 -0.720330 -0.720325 -0.711854 -0.681423 -0.662575 -0.651524 -0.612142 -0.611281 -0.592651 -0.583272 -0.567567 -0.551512 -0.551178 -0.538891 -0.536066 -0.513804 -0.512699 -0.490341 -0.490334 -0.486429 -0.479011 -0.468576 -0.468565 -0.456801 -0.456791 -0.450813 -0.449341 -0.433811 -0.433558 -0.431233 -0.430494 -0.427548 -0.427527 -0.421310 -0.421269 -0.411279 -0.411222 -0.390937 -0.390882 -0.374165 -0.374087 -0.360735 -0.355859 -0.344657 -0.344569 -0.332598 -0.328930 -0.316749 -0.316633 -0.293770 -0.292397 -0.271492 -0.271484 -0.269664 -0.269639 -0.263419 -0.263413 -0.256643 -0.256625 -0.248191 -0.247288 -0.238046 -0.238043 -0.237478 -0.237324 -0.138949 -0.138932 -0.093419 -0.086245 -0.075310 -0.075305 -0.068399 -0.067784 -0.023938 -0.023633 0.014739 0.025861 0.030127 0.034052 0.048724 0.054268 0.054422 0.070096 0.073792 0.073831 0.080071 0.085769 0.092341 0.095754 0.115459 0.121820 0.123148 0.127912 0.130424 0.130761 0.134904 0.135235 0.141142 0.142600 0.146218 0.147140 0.153539 0.154062 0.157837 0.158251 0.175475 0.176682 0.176723 0.180805 0.187572 0.198576 0.200370 0.208238 0.208806 0.213087 0.225962 0.232431 0.236576 0.237028 0.241035 0.243901 0.248339 0.251152 0.259350 0.262687 0.265669 0.266507 0.275767 0.281414 0.281585 0.293079 0.300185 0.300194 0.301739 0.306564 0.315483 0.315495 0.318043 0.323857 0.323915 0.328513 0.331473 0.334250 0.339308 0.349019 0.353676 0.356573 0.360999 0.365262 0.366258 0.366778 0.372428 0.378197 0.380325 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5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85928 0.95164 0.90042 1.07500 1.15235 1.18124 0.29161 0.37491 0.37468 1.13242 0.85928 0.95165 0.90041 1.07629 1.15186 1.18043 0.29282 0.37442 0.37394 1.13276 0.85883 0.99069 0.93005 1.19573 0.91031 1.18016 0.39592 0.21211 0.40899 1.13276 0.85883 0.99069 0.93005 1.19510 0.90911 1.18200 0.39597 0.21161 0.40944 1.13276 0.85883 0.99110 0.92996 1.17541 1.07060 1.03982 0.38368 0.29725 0.33204 1.13276 0.85883 0.99110 0.92996 1.17417 1.07338 1.03830 0.38341 0.29889 0.33067 1.13253 0.85917 0.97545 0.85604 1.19521 1.06899 1.11810 0.41593 0.24917 0.37965 1.13253 0.85917 0.97546 0.85604 1.19434 1.07004 1.11793 0.41573 0.25020 0.37878 1.15908 0.83118 0.82154 0.74007 1.04908 0.98856 1.10057 0.25585 0.16588 0.34507 1.15908 0.83118 0.82154 0.74007 1.04992 0.98861 1.09968 0.25723 0.16585 0.34372 1.15966 0.83047 0.89421 0.64663 0.98950 0.94517 0.97448 0.22683 0.06593 0.24576 1.15966 0.83047 0.89421 0.64663 0.98932 0.94534 0.97448 0.22738 0.06666 0.24447 1.17442 0.81408 0.77064 0.31017 0.80252 0.94745 0.81114 0.00576 -0.19812 0.05160 1.17442 0.81408 0.77064 0.31017 0.80245 0.94684 0.81182 0.00688 -0.19691 0.04928 1.17437 0.81403 0.76654 0.35839 0.80305 0.94237 0.83669 0.03827 -0.21339 0.08745 1.17437 0.81403 0.76654 0.35839 0.80339 0.94182 0.83690 0.03946 -0.21222 0.08508 1.17433 0.81409 0.75020 0.56692 0.86516 0.94629 0.81964 0.10025 0.15219 0.13248 1.17433 0.81409 0.75019 0.56693 0.86447 0.94642 0.82019 0.10099 0.15286 0.13108 1.17433 0.81411 0.74658 0.56494 0.87681 0.90103 0.85394 0.18175 0.07909 0.22810 1.17433 0.81411 0.74658 0.56493 0.87632 0.90066 0.85480 0.18238 0.07868 0.22788 1.17439 0.81402 0.75583 0.57448 0.86170 0.92070 0.82816 0.14505 0.09646 0.18703 1.17439 0.81402 0.75583 0.57447 0.86093 0.92001 0.82962 0.14562 0.09606 0.18688 1.17439 0.81406 0.75657 0.55497 0.85775 0.94777 0.80739 0.13555 0.14315 0.15098 1.17439 0.81406 0.75657 0.55497 0.85693 0.94773 0.80826 0.13594 0.14363 0.15011 1.17450 0.81430 0.80115 0.13846 0.80680 0.86708 0.79756 0.10444 0.10192 0.11522 1.17450 0.81430 0.80115 0.13848 0.80665 0.86702 0.79778 0.10462 0.10222 0.11470 1.17435 0.81418 0.74263 0.68232 0.83041 0.83588 0.95014 0.07195 0.12630 0.17633 1.17435 0.81418 0.74263 0.68226 0.83124 0.83444 0.95072 0.07239 0.12569 0.17664 1.17449 0.81391 0.75302 0.31671 0.89478 0.79547 0.84589 0.00070 0.19237 0.09011 1.17449 0.81391 0.75301 0.31672 0.89475 0.79576 0.84564 0.00038 0.19257 0.09024 1.17437 0.81389 0.74845 0.28190 0.91087 0.82013 0.87119 0.10672 0.18521 0.14126 1.17437 0.81389 0.74845 0.28189 0.91102 0.81985 0.87132 0.10657 0.18511 0.14143 0.50478 0.18612 0.50478 0.18612 0.51344 0.24869 0.51344 0.24870 0.50592 0.20543 0.50592 0.20543 0.50618 0.20429 0.50618 0.20429 0.48745 0.16973 0.48745 0.16973 0.50625 0.23293 0.49889 0.22617 0.50625 0.23295 0.49891 0.22620 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.293543 -0.293513 -0.215557 -0.215562 -0.211454 -0.211454 -0.250258 -0.250204 -0.456877 -0.456881 0.021377 0.021376 0.510331 0.510329 0.392240 0.392240 -0.321544 -0.321561 -0.420678 -0.420670 -0.357820 -0.357816 -0.342569 -0.342576 0.278568 0.278579 -0.404494 -0.404554 0.122550 0.122536 -0.053990 -0.053906 0.309102 0.309101 0.237863 0.237857 0.288650 0.288649 0.289524 0.289526 0.342823 0.342814 0.260823 0.274937 0.260797 0.274889 0.00000 6.21130093e-03 1.80587788e-01 -7.91387951e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0158 0.4590 -0.0201 0.4597 -343.9491 -179.8074 -195.3766 -0.4689 -84.7287 -0.2059 -104.2380 59.9036 44.3344 -0.4689 -84.7287 -0.2059 5.5216 26.0240 -0.4016 -1.3223 -242.4721 -0.1886 -0.0681 -58.8591 -0.8776 -123.3498 -78009.8898 -2560.7983 -3461.1113 -106.1258 -13381.3045 -55.1654 -11.7360 -5030.5731 -12.1719 -9704.4435 -12213.3205 -984.2100 -25.5171 -1695.8171 -24.0923 0 -1589.1457323 7.779E-9 1.135E-5 -77.4984369,44.5368804,32.9615565,-0.3486077,-62.9937477,-0.1531013 C01 [X(C20H14N4O8)] 0.0062113 0.1805878 -0.0079139 @ 0.000012912 -0.000003296 0.000013371 -0.000016843 -0.000007338 -0.000012864 0.000000249 -0.000024092 -0.000006437 -0.000000310 -0.000023530 0.000005602 -0.000000558 0.000018615 0.000006289 0.000000604 0.000019122 -0.000006590 -0.000000517 -0.000012458 0.000001735 -0.000000274 -0.000012736 -0.000003556 0.000031991 -0.000025388 0.000024568 -0.000031726 -0.000025213 -0.000025895 -0.000000541 0.000005113 0.000003493 0.000000458 0.000004983 -0.000002839 -0.000024095 0.000009819 -0.000019556 0.000024641 0.000010323 0.000019437 -0.000011793 0.000005144 -0.000007275 0.000012201 0.000005560 0.000007187 0.000001460 -0.000002699 0.000007364 0.000000708 -0.000003619 -0.000005638 0.000010663 0.000000018 0.000006993 -0.000010928 -0.000000303 -0.000007360 0.000006758 -0.000006582 0.000002071 -0.000006896 -0.000006563 -0.000002177 0.000002890 -0.000000895 0.000004640 -0.000003466 -0.000000827 -0.000005651 -0.000025851 0.000027097 -0.000025467 0.000022962 0.000027130 0.000029754 -0.000007881 0.000009512 -0.000011709 0.000001589 -0.000000289 0.000000726 0.000003413 0.000000892 -0.000006955 -0.000009418 0.000000515 -0.000000765 -0.000005870 -0.000021114 0.000018340 0.000018714 0.000023445 0.000000216 0.000005354 -0.000000034 0.000002597 -0.000004939 0.000000798 -0.000002170 0.000000733 -0.000001618 -0.000000297 -0.000000510 -0.000002009 0.000000145 -0.000001613 0.000003300 0.000002156 0.000001423 0.000003736 -0.000002112 -0.000001229 -0.000002536 -0.000001976 0.000001461 -0.000002471 0.000001571 -0.000002921 0.000002820 0.000000916 0.000003047 0.000002210 -0.000001006 -0.000000101 0.000005719 0.000000013 0.000002294 -0.000003537 0.000002625 0.000002469 0.000005360 -0.000000967 -0.000000714 -0.000002086 -0.000002546 424.2359999999997 AuxInfo=1/0/N:31,32,29,30,17,19,18,20,21,23,22,24,27,28,13,14,15,16,25,26,9,10,11,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s9;s10;s11;s12;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s1s7s9;s2s8s10;s1;s2;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s24;s9;s10;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000289699 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H14N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 424.2359999999997 0 1 AuxInfo=1/0/N:31,32,29,30,17,19,18,20,21,23,22,24,27,28,13,14,15,16,25,26,9,10,11,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s9;s10;s11;s12;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s1s7s9;s2s8s10;s1;s2;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s24;s9;s10;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8170.inp" -scrdir="/scratch/" chk=000289699-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000036 0.060803 0.025559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2513.0732595950 348 824 348 113 113 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.2359999999997 AuxInfo=1/0/N:31,32,29,30,17,19,18,20,21,23,22,24,27,28,13,14,15,16,25,26,9,10,11,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s9;s10;s11;s12;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s1s7s9;s2s8s10;s1;s2;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s24;s9;s10;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.082367 0.000000 8.643452 14.395707 0.000000 14.384730 8.643432 21.351747 0.000000 8.533584 14.201210 2.283250 21.715859 0.000000 14.186779 8.533646 21.712295 2.283251 21.877032 0.000000 2.362515 8.892092 7.728478 16.099513 7.046431 15.802918 0.000000 8.885111 2.362496 16.103685 7.728541 15.810365 7.046559 9.810886 0.000000 2.253871 9.345247 6.392221 15.991322 6.418688 15.998318 2.375408 10.540712 0.000000 9.341432 2.253872 15.998985 6.392183 16.009350 6.418697 10.543855 2.375413 10.768193 0.000000 7.905351 13.729400 1.293886 20.954312 1.292879 21.195876 6.729489 15.366471 5.695078 15.426285 0.000000 13.717215 7.905369 20.953213 1.293890 21.198331 1.292875 15.361246 6.729576 15.417530 5.695062 20.486010 0.000000 3.635099 10.305915 5.022690 17.189903 5.022517 17.262006 3.028357 11.653561 1.413310 11.838281 4.283249 16.643218 0.000000 10.299283 3.635105 17.194905 5.022668 17.270402 5.022524 11.653965 3.028384 11.835441 1.413304 16.649285 4.283240 12.964096 0.000000 6.431753 12.489612 2.376092 19.632606 2.376457 19.823529 5.357184 14.050183 4.219047 14.145870 1.476187 19.140245 2.807062 15.343949 0.000000 12.478966 6.431766 19.633366 2.376092 19.827784 2.376457 14.046567 5.357252 14.138814 4.219033 19.142080 1.476186 15.339653 2.807055 17.806705 0.000000 4.396238 10.760287 4.812297 18.074269 4.185089 18.050898 2.946042 12.095450 2.490785 12.468809 3.783456 17.468217 1.423459 13.656091 2.436785 16.127561 0.000000 10.750162 4.396287 18.075782 4.812299 18.055813 4.185115 12.092494 2.946120 12.462518 2.490798 17.470782 3.783465 13.652616 1.423460 16.128353 2.436786 14.304500 0.000000 4.630835 11.042576 4.174091 17.608106 4.799951 17.843844 4.428076 12.514171 2.422728 12.461934 3.771640 17.154606 1.424489 13.560760 2.424058 15.877148 2.465745 14.340115 0.000000 11.037135 4.630803 17.614297 4.174058 17.853414 4.799944 12.515560 4.428092 12.460174 2.422701 17.161842 3.771624 13.561826 1.424489 15.882564 2.424053 14.344628 2.465750 14.029523 0.000000 5.781359 11.862417 3.653052 19.278510 2.780456 19.322678 4.298977 13.310173 3.756829 13.619294 2.494784 18.703929 2.443605 14.839295 1.412540 17.349654 1.404973 15.541135 2.826937 15.490359 0.000000 11.850498 5.781405 19.278081 3.653065 19.325700 2.780482 13.305395 4.299065 13.611095 3.756832 18.704561 2.494798 14.833869 2.443602 17.348486 1.412543 15.539193 1.404973 15.483861 2.826938 16.791957 0.000000 5.963898 12.118994 2.772738 18.841156 3.651129 19.128209 5.426108 13.691256 3.717420 13.612607 2.491575 18.410327 2.454016 14.751008 1.413503 17.116207 2.846812 15.573112 1.402026 15.198454 2.465035 16.739808 0.000000 12.111390 5.963876 18.845070 2.772712 19.135566 3.651121 13.690514 5.426146 13.608582 3.717393 18.415295 2.491562 14.749771 2.454010 17.119322 1.413507 15.575350 2.846817 15.196117 1.402018 16.744035 2.465042 16.391123 0.000000 1.413200 8.703047 7.513307 15.524213 7.209751 15.351056 1.251799 9.692019 1.388758 10.188449 6.672109 14.855706 2.514888 11.251111 5.216546 13.568817 3.034803 11.757106 3.753392 12.007448 4.435932 12.924356 4.958675 13.152157 0.000000 8.698945 1.413194 15.531340 7.513311 15.361550 7.209818 9.694946 1.251792 10.188175 1.388762 14.863946 6.672140 11.253639 2.514900 13.575435 5.216570 11.763079 3.034852 12.008894 3.753381 12.932171 4.435979 13.155792 4.958675 9.476929 0.000000 1.496945 7.483039 9.954324 13.800284 9.627978 13.389806 2.779114 7.960969 3.634383 8.737348 9.124509 13.027636 4.935892 9.651692 7.669300 11.797788 5.443010 9.937577 6.052402 10.532833 6.847594 11.037570 7.342545 11.576467 2.453400 7.960209 0.000000 7.483751 1.496947 13.811026 9.954258 13.404018 9.627965 7.968623 2.778991 8.741634 3.634356 13.039647 9.124465 9.658639 4.935848 11.808421 7.669252 9.947998 5.442974 10.538504 6.052347 11.049609 6.847558 11.584132 7.342487 7.964901 2.453339 6.772125 0.000000 2.450258 6.049744 10.521177 12.764327 10.168345 12.366201 3.457138 6.609354 4.349547 7.410397 9.689164 11.971375 5.591663 8.397834 8.255828 10.680990 6.054073 8.725019 6.681728 9.330436 7.425471 9.897342 7.946438 10.435208 3.248897 6.575436 1.460972 5.311501 0.000000 6.050233 2.450384 12.772410 10.519453 12.377097 10.165768 6.615899 3.454522 7.413782 4.348774 11.980550 9.687063 8.403329 5.590301 10.689205 8.253896 8.733386 6.051754 9.334729 6.680930 9.906829 7.423017 10.441025 7.945246 6.579359 3.247506 5.311479 1.460977 3.850758 0.000000 3.551814 4.846398 11.150670 11.948371 10.780251 11.560590 4.356541 5.496116 5.223193 6.327802 10.326542 11.138437 6.379454 7.388431 8.931353 9.796801 6.796019 7.754015 7.421254 8.372025 8.109577 8.992584 8.640934 9.531045 4.226391 5.426480 2.701550 4.070889 1.240704 2.610076 0.000000 4.846674 3.551892 11.954041 11.147462 11.568434 10.775502 5.501454 4.352581 6.330270 5.221840 11.144994 10.322674 7.392474 6.377063 9.802726 8.927840 7.760320 6.791986 8.374997 7.419756 8.999595 8.105198 9.535123 8.638723 5.429586 4.224278 4.070876 2.701557 2.610079 1.240703 1.369393 0.000000 4.157211 10.389479 5.783995 17.878950 4.849441 17.729030 2.227872 11.600094 2.740918 12.167419 4.667918 17.205582 2.181195 13.361769 3.432153 15.855335 1.091330 13.929985 3.452596 14.143750 2.175570 15.183094 3.938075 15.378639 2.745086 11.362477 4.948124 9.463968 5.536293 8.236592 6.277926 7.251731 0.000000 10.378464 4.157289 17.879542 5.784006 17.732960 4.849480 11.596238 2.227975 12.160307 2.740943 17.207203 4.667935 13.357452 2.181197 15.855221 3.432158 13.929090 1.091331 14.138454 3.452601 15.184116 2.175573 15.375570 3.938081 11.355617 2.745155 9.452505 4.948099 8.227226 5.533467 7.244519 6.273101 13.481267 0.000000 4.588210 10.902855 4.831577 17.038912 5.770983 17.356369 4.929779 12.362231 2.635931 12.157293 4.653636 16.640438 2.188331 13.191253 3.419863 15.404157 3.458450 13.996545 1.096398 13.575914 3.923326 15.084754 2.164675 14.694936 4.022711 11.810452 6.073784 10.535505 6.693994 9.332133 7.426861 8.375958 4.357346 13.863014 0.000000 10.900231 4.588128 17.047971 4.831544 17.368708 5.770976 12.366168 4.929756 12.158345 2.635881 16.650506 4.653622 13.195134 2.188323 15.412408 3.419861 14.003790 3.458448 13.578784 1.096396 15.094001 3.923325 14.700151 2.164673 11.811722 4.022662 10.532522 6.073709 9.330071 6.693931 8.374744 7.426626 13.870935 4.357342 13.105251 0.000000 6.530261 12.361617 3.976460 20.014302 2.435803 19.995515 4.754521 13.787353 4.663264 14.214406 2.692245 19.402044 3.443977 15.465982 2.167493 18.027511 2.180075 16.138335 3.919708 16.172307 1.093140 17.418155 3.444873 17.448566 5.135290 13.455683 7.452661 11.454076 7.994458 10.353952 8.639623 9.484907 2.526695 15.731538 5.016100 15.794806 0.000000 12.347591 6.530319 20.011599 3.976498 19.996243 2.435859 13.780437 4.754618 14.204072 4.663267 19.400392 2.692281 15.458368 3.443970 18.024082 2.167503 16.134163 2.180068 16.163642 3.919709 17.415897 1.093140 17.442125 3.444884 13.445730 5.135342 11.439945 7.452624 10.342826 7.991540 9.476668 8.634401 15.728303 2.526689 15.783468 5.016099 18.020540 0.000000 6.809553 12.788849 2.428750 19.265367 3.974823 19.660891 6.468167 14.425245 4.604831 14.200293 2.691012 18.898926 3.455120 15.313870 2.170830 17.627857 3.939254 16.189293 2.183730 15.675141 3.446200 17.326525 1.092782 16.846428 5.913488 13.828529 8.236076 12.344726 8.827813 11.235860 9.498821 10.360856 5.030573 16.051848 2.517264 15.125194 4.331444 18.061781 0.000000 12.782106 6.809530 19.270092 2.428684 19.669040 3.974777 14.425190 6.468205 14.197037 4.604813 18.904687 2.690967 15.313376 3.455123 17.631737 2.170817 16.192242 3.939257 15.673556 2.183738 17.331479 3.446195 16.847190 1.092781 13.825657 5.913489 12.337956 8.236028 11.230848 8.826942 10.357458 9.497141 16.055589 5.030577 15.120716 2.517289 18.068934 4.331443 17.242328 0.000000 2.271758 9.251023 6.729690 15.466425 7.062304 15.560822 3.220092 10.445753 1.023157 10.500138 6.202393 14.948646 2.094061 11.503347 4.751545 13.707751 3.390064 12.163735 2.565055 12.039900 4.537271 13.257763 3.963893 13.144055 2.040513 10.036187 3.764076 8.801481 4.457484 7.479410 5.313105 6.405961 3.752237 11.935969 2.328908 11.714408 5.517307 13.874743 4.674210 13.680645 0.000000 9.249981 2.271767 15.476863 6.729597 15.574598 7.062270 10.451466 3.220098 10.502901 1.023157 14.960181 6.202332 11.508963 2.094040 13.717597 4.751493 12.172761 3.390060 12.044435 2.564990 13.268709 4.537247 13.150868 3.963821 10.039167 2.040522 8.799886 3.764097 7.478358 4.457689 6.405429 5.313264 11.945732 3.752256 11.716076 2.328811 13.887765 5.517287 13.686662 4.674146 10.205375 0.000000 2.062979 7.827846 10.647770 13.484696 10.441016 13.026901 3.722593 8.074666 4.286600 8.832187 9.878660 12.714372 5.643691 9.611731 8.413723 11.560170 6.272397 9.810894 6.646368 10.462897 7.671049 10.813707 7.980646 11.408802 3.265111 8.132581 1.102634 7.245988 2.129769 5.801674 3.267343 4.587312 5.844109 9.348144 6.535804 10.526177 8.320791 11.163081 8.814360 12.157228 4.222699 8.956653 0.000000 2.125186 8.098670 9.934938 14.660675 9.377930 14.140461 2.364529 8.496273 3.872505 9.483028 9.005183 13.835312 5.006459 10.423901 7.592381 12.599645 5.243315 10.640144 6.261555 11.381598 6.620290 11.761281 7.453996 12.435912 2.527473 8.595362 1.106390 7.223245 2.120431 5.786585 3.257413 4.573234 4.574149 10.071348 6.453712 11.416558 7.093284 12.109086 8.419305 13.238102 4.245353 9.589886 1.810010 0.000000 7.829795 2.062858 13.498027 10.648311 13.044267 10.442032 8.084260 3.723506 8.838111 4.286797 12.729186 9.879412 9.620693 5.644126 11.573397 8.414396 9.823837 6.273275 10.470418 6.646512 10.828550 7.671981 11.418605 7.980962 8.138903 3.265584 7.247099 1.102630 5.802488 2.129796 4.587760 3.267480 9.362242 5.845229 10.530640 6.535568 11.180343 8.321932 12.165998 8.814536 8.959580 4.222485 7.844424 7.645845 0.000000 8.098895 2.125234 14.670721 9.935705 14.153894 9.379071 8.503167 2.365798 9.486679 3.872976 13.846560 9.006115 10.430114 5.007131 12.609497 7.593250 10.649718 5.244372 11.386636 6.262000 11.772476 6.621375 12.442893 7.454582 8.599376 2.528189 7.222755 1.106384 5.786281 2.120356 4.573101 3.257291 10.081948 4.575443 11.419062 6.453863 12.122375 7.094531 13.244262 8.419786 9.591008 4.245512 7.644155 7.575617 1.810007 0.000000 C20H14N4O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424.2359999999997 AuxInfo=1/0/N:31,32,29,30,17,19,18,20,21,23,22,24,27,28,13,14,15,16,25,26,9,10,11,12,7,8,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;;;;;s3s5;s4s6;s9;s10;s11;s12;s13;s14;s13;s14;s15s17;s16s18;s15s19;s16s20;s1s7s9;s2s8s10;s1;s2;s27;s28;s29;s30s31;s17;s18;s19;s20;s21;s22;s23;s24;s9;s10;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946078 0.0223049 0.0220954 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 127974 LenC2= 13397 LenP2D= 41454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.79D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1588.35341745797 -1588.57983234324 -0.226414885270 -1588.85887255518 -0.279040211939 -1586.30105017558 2.557822379604 -1588.86947600303 -2.568425827447 -1589.09043728985 -0.220961286826 -1589.07029066477 0.020146625078 -1589.12143008052 -0.051139415747 -1589.14541781918 -0.023987738659 -1589.14559511568 -0.000177296495 -1589.14569999469 -0.000104879013 -1589.14571078943 -0.000010794737 -1589.14573171085 -0.000020921428 -1589.14572093065 0.000010780203 -1589.14573376405 -0.000012833400 -1589.14573412875 -0.000000364696 -1589.14573533467 -0.000001205925 -1589.14573535516 -0.000000020490 -1589.14573535547 -0.000000000306 -1589.14573535563 -0.000000000159 -1589.14573535563 0.000000000000 -1589.14573536 21 1.581952242660e+03 -8.740159424123e+03 3.055988186512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386698 IEndB= 386698 NGot= 402653184 MDV= 402404579 LenX= 402404579 LenY= 402283034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 440000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 1.41D+03 2.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 1.21D+03 5.38D+00. 138 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 4.09D+00 2.18D-01. 138 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 2.76D-03 4.58D-03. 126 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 7.43D-07 6.77D-05. 33 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 1.29D-10 8.93D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 3.10D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 714 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 531.646 0.533 262.101 53.375 -0.347 218.091 871.152 1.244 652.790 103.290 -1.613 485.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5877.700S 2018-04-13T06:38:21.000+02:00 -18.83876 -18.83875 -18.79935 -18.79935 -18.79918 -18.79918 -18.78966 -18.78966 -14.21091 -14.21091 -14.08593 -14.08593 -10.08711 -10.08711 -10.01191 -10.01189 -10.00128 -10.00127 -9.97959 -9.97958 -9.96271 -9.96225 -9.95664 -9.95662 -9.95013 -9.95013 -9.94965 -9.94965 -9.94699 -9.94699 -9.93936 -9.93936 -1.10807 -1.10806 -1.04710 -1.04709 -0.96766 -0.96766 -0.95257 -0.95257 -0.91337 -0.91337 -0.82367 -0.82366 -0.76817 -0.75954 -0.75091 -0.73829 -0.72033 -0.72033 -0.71185 -0.68142 -0.66257 -0.65152 -0.61214 -0.61128 -0.59265 -0.58327 -0.56756 -0.55151 -0.55118 -0.53889 -0.53607 -0.51381 -0.51270 -0.49034 -0.49033 -0.48642 -0.47900 -0.46858 -0.46856 -0.45680 -0.45679 -0.45081 -0.44934 -0.43381 -0.43356 -0.43124 -0.43050 -0.42755 -0.42753 -0.42131 -0.42127 -0.41128 -0.41122 -0.39094 -0.39088 -0.37417 -0.37409 -0.36073 -0.35586 -0.34466 -0.34457 -0.33258 -0.32892 -0.31675 -0.31664 -0.29377 -0.29240 -0.27149 -0.27148 -0.26967 -0.26965 -0.26342 -0.26341 -0.25664 -0.25662 -0.24818 -0.24726 -0.23804 -0.23804 -0.23747 -0.23732 -0.13895 -0.13893 -0.09341 -0.08622 -0.07531 -0.07530 -0.06840 -0.06779 -0.02394 -0.02364 0.01475 0.02586 0.03013 0.03405 0.04875 0.05426 0.05441 0.07009 0.07379 0.07383 0.08007 0.08577 0.09234 0.09575 0.11548 0.12185 0.12315 0.12791 0.13043 0.13077 0.13490 0.13524 0.14112 0.14259 0.14623 0.14715 0.15354 0.15408 0.15794 0.15825 0.17549 0.17670 0.17673 0.18080 0.18756 0.19859 0.20038 0.20826 0.20883 0.21312 0.22601 0.23243 0.23658 0.23703 0.24105 0.24388 0.24834 0.25114 0.25934 0.26268 0.26569 0.26651 0.27574 0.28144 0.28161 0.29309 0.30018 0.30019 0.30175 0.30654 0.31546 0.31547 0.31803 0.32383 0.32389 0.32855 0.33149 0.33421 0.33933 0.34901 0.35370 0.35658 0.36099 0.36518 0.36622 0.36671 0.37240 0.37821 0.38026 0.39665 0.39804 0.39819 0.40408 0.40491 0.42212 0.42742 0.44251 0.44585 0.45421 0.45449 0.45520 0.45827 0.46248 0.48074 0.49187 0.49641 0.49961 0.51516 0.51863 0.51950 0.53222 0.53382 0.53721 0.55394 0.56409 0.56440 0.56936 0.58170 0.58400 0.58436 0.59335 0.59568 0.61713 0.61845 0.62209 0.62980 0.63162 0.64808 0.65202 0.66748 0.67218 0.67420 0.67586 0.68828 0.68918 0.70049 0.71599 0.71901 0.73363 0.73365 0.75129 0.75520 0.76557 0.78213 0.79089 0.79248 0.81416 0.81604 0.82903 0.82975 0.83174 0.85158 0.85222 0.87288 0.87605 0.88766 0.88775 0.88937 0.89411 0.89974 0.90308 0.92098 0.93794 0.93820 0.94876 0.94921 0.96237 0.96322 1.01665 1.01686 1.04641 1.04720 1.06542 1.06927 1.07102 1.08877 1.12363 1.12608 1.14971 1.16226 1.18752 1.19611 1.21140 1.23315 1.28063 1.28305 1.28974 1.33155 1.34725 1.36804 1.37045 1.42626 1.42997 1.44656 1.44993 1.54049 1.54058 1.64468 1.64517 1.68999 1.70045 1.74639 1.74640 22.21624 22.23983 22.26968 22.35009 22.35146 22.46628 22.51255 22.51271 22.53105 22.53687 22.53694 22.58545 22.58560 22.58627 22.67687 22.67690 22.73522 22.73528 22.76966 22.83922 31.34287 31.34306 31.45658 31.45721 41.44858 41.44864 41.47516 41.47592 41.49935 41.49946 41.55633 41.55634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.293514 -0.293486 -0.215539 -0.215543 -0.211457 -0.211460 -0.250199 -0.250149 -0.456807 -0.456812 0.021396 0.021400 0.510217 0.510174 0.392193 0.392174 -0.321547 -0.321521 -0.420594 -0.420590 -0.357798 -0.357788 -0.342630 -0.342620 0.278495 0.278519 -0.404651 -0.404704 0.122862 0.122846 -0.054124 -0.054041 0.309098 0.309090 0.237839 0.237833 0.288665 0.288665 0.289546 0.289545 0.342819 0.342811 0.260805 0.274927 0.260778 0.274877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.293514 -0.293486 -0.215539 -0.215543 -0.211457 -0.211460 -0.250199 -0.250149 -0.113988 -0.114001 0.021396 0.021400 0.510217 0.510174 0.392193 0.392174 -0.012449 -0.012431 -0.182756 -0.182757 -0.069132 -0.069123 -0.053084 -0.053075 0.278495 0.278519 0.131081 0.130951 0.122862 0.122846 -0.054124 -0.054041 0.00000 5.23115160e-03 1.80571512e-01 -9.97796302e-03 5.31646468e+02 5.32521557e-01 2.62101021e+02 5.33750533e+01 -3.47354635e-01 2.18091332e+02 -3.2706 -1.7469 -0.0011 0.0006 0.0010 1.3058 3.4945 5.6691 8.8423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4279 3.6989 8.8141 15.6340 20.7347 37.0376 45.0792 60.0885 61.8781 75.8968 75.9407 83.2476 83.7606 103.3741 105.7022 139.8247 141.4084 183.0787 187.2143 208.1312 209.6809 223.1996 239.2429 274.1540 300.7128 309.2787 309.5603 314.9229 321.8835 354.2370 355.0211 398.8247 416.2263 416.2823 417.6907 480.4311 489.3570 502.3501 502.3642 505.8500 508.2830 508.3110 552.5800 618.3729 618.4321 641.8807 646.0677 646.8917 654.4452 665.2799 667.0043 667.3950 674.2935 677.1769 706.2506 706.9149 736.6954 736.7311 771.7814 771.9971 825.3185 828.0485 836.3092 836.4491 874.3625 874.4290 877.6705 881.2070 952.5511 966.2390 972.4604 979.9494 980.0613 997.8574 998.8737 1000.5715 1002.1815 1005.0419 1005.1063 1096.7240 1096.7959 1119.9868 1120.2632 1145.7062 1152.7340 1182.0343 1182.1200 1225.9917 1226.4558 1236.4369 1240.5964 1268.2669 1268.5434 1291.0604 1303.6853 1303.9116 1336.4566 1351.4029 1358.1307 1358.6698 1397.2529 1398.0803 1429.4831 1430.0550 1430.3529 1430.7914 1485.8241 1485.8704 1517.8512 1520.5980 1599.8189 1599.9736 1615.1836 1615.7669 1676.0055 1676.0374 2185.6321 2297.7112 3010.5762 3010.6573 3084.9230 3085.0237 3134.1765 3134.2380 3178.5754 3178.5802 3186.0440 3186.1341 3198.0165 3198.1173 3534.3619 3534.4317 9.3070 8.6780 8.7871 5.6162 6.4327 9.9421 9.0569 12.6201 12.6670 9.7599 9.1735 6.2047 6.5839 5.5085 6.1043 6.4426 6.0026 8.3380 8.0650 6.2096 5.7082 7.4768 10.6227 8.8498 3.3705 5.8086 5.2385 3.8709 6.0461 5.7092 7.1320 8.9785 3.0646 2.9990 8.6644 7.0229 8.8923 3.0317 3.0396 8.8776 7.4740 7.4708 9.7841 6.8464 6.8470 4.2257 5.0278 2.8484 1.6530 3.0158 4.5532 3.7961 6.6429 6.1706 3.8309 3.9874 4.5544 4.5554 8.9596 8.9670 6.7505 6.5024 1.3513 1.3511 1.5271 1.5272 6.8725 7.1064 4.9066 3.8002 3.9837 1.3444 1.3443 2.8043 2.9523 3.0115 2.8610 1.3285 1.3292 3.0018 3.0028 1.3011 1.2924 3.4578 3.5626 1.4343 1.4340 4.1568 4.2863 1.0950 1.0886 2.0288 2.0274 2.8312 1.4001 1.3975 1.2580 1.8058 7.1722 5.8239 6.3083 6.4810 1.7570 3.7394 1.7627 1.1648 2.2877 2.2966 2.4755 2.4956 6.1992 6.1303 6.0394 6.0760 8.3132 8.3448 11.7841 11.8839 1.0594 1.0594 1.1021 1.1021 1.0910 1.0910 1.0901 1.0901 1.0947 1.0947 1.0964 1.0964 1.0763 1.0763 0.0000 0.0001 0.0004 0.0008 0.0016 0.0080 0.0108 0.0268 0.0286 0.0331 0.0312 0.0253 0.0272 0.0347 0.0402 0.0742 0.0707 0.1647 0.1665 0.1585 0.1479 0.2195 0.3582 0.3919 0.1796 0.3274 0.2958 0.2262 0.3691 0.4221 0.5296 0.8414 0.3128 0.3062 0.8906 0.9551 1.2546 0.4508 0.4520 1.3384 1.1377 1.1373 1.7602 1.5425 1.5429 1.0258 1.2365 0.7023 0.4171 0.7864 1.1935 0.9962 1.7795 1.6672 1.1258 1.1740 1.4563 1.4568 3.1443 3.1487 2.7091 2.6269 0.5569 0.5570 0.6878 0.6880 3.1191 3.2513 2.6231 2.0904 2.2196 0.7607 0.7608 1.6452 1.7355 1.7763 1.6930 0.7906 0.7911 2.1273 2.1283 0.9615 0.9557 2.6742 2.7892 1.1807 1.1806 3.6812 3.7987 0.9863 0.9871 1.9227 1.9222 2.7805 1.4020 1.3999 1.3239 1.9431 7.7945 6.3342 7.2562 7.4638 2.1154 4.5057 2.1248 1.4049 2.9756 2.9874 3.3603 3.3998 9.3483 9.2461 9.2830 9.3461 13.7585 13.8113 33.1667 36.9659 5.6575 5.6576 6.1794 6.1803 6.3141 6.3143 6.4890 6.4891 6.5472 6.5476 6.6067 6.6070 7.9215 7.9218 1.7000 2.8796 0.4556 0.3877 1.2022 0.4066 1.1314 1.1482 6.4134 2.1928 1.3069 4.3365 0.1306 0.1031 0.0106 1.0802 0.0984 6.0065 0.1258 5.5763 7.7846 1.5225 2.9409 0.7335 77.0610 6.3846 0.1734 0.1257 0.9816 0.0233 20.5279 2.9977 0.5452 0.0116 15.9078 1.7214 1.7738 31.1323 14.7835 0.5704 0.3266 1.6041 8.9624 13.6304 0.7811 0.3498 29.3337 1.7456 52.3311 0.0439 66.1030 4.2008 3.8431 9.2388 83.9755 8.7205 24.7797 1.8150 13.8559 0.1447 134.1760 19.0074 40.7194 17.0134 66.8846 83.8362 4.1216 5.9293 426.2143 52.3850 444.0420 0.6683 0.5963 445.9034 9.1459 250.4833 34.6388 0.9854 0.6443 17.6789 14.5733 80.9236 24.5239 1565.6510 90.1394 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